/GSH GSH-H_cc_060_OptFreq

Title:	/GSH GSH-H_cc_060_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303445
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_cc_060_OptFreq
N	-2.081037	-0.751451	-2.003499
H	-2.916742	-0.426659	-2.463784
C	-0.907192	-0.980965	-2.794654
H	-0.338658	-1.839174	-2.437819
C	0.059342	0.186629	-2.913142
O	1.250387	0.040491	-3.121971
C	-2.167585	-0.769756	-0.638608
C	-0.888905	-1.126681	0.139407
O	-3.192918	-0.478706	-0.066815
N	0.003270	0.022030	0.024878
H	-0.417130	-1.989971	-0.328879
C	-1.219978	-1.484352	1.584498
H	-0.396905	0.933930	0.198629
H	-0.292615	-1.586727	2.150099
H	-1.813151	-0.696671	2.045040
O	-0.514837	1.370227	-2.831481
H	0.157385	2.059660	-2.932344
H	-1.211734	-1.224862	-3.816080
S	-2.072608	-3.069794	1.715181
H	-3.270715	-2.625501	1.321066
C	1.362106	0.020521	-0.003732
O	1.993116	1.063354	0.023671
C	2.059605	-1.329392	-0.119281
H	1.775457	-1.954063	0.730421
H	1.685024	-1.852567	-1.004632
C	3.582395	-1.199752	-0.145022
H	4.032478	-2.197685	-0.138971
H	3.919319	-0.691269	0.757140
C	4.125448	-0.398034	-1.323674
H	3.704402	0.607914	-1.290862
N	3.734574	-0.997055	-2.642088
H	3.784290	-2.014675	-2.610774
H	2.776907	-0.705463	-2.915490
C	5.643447	-0.282574	-1.364273
O	6.269083	-0.477417	-2.375644
O	6.152251	0.075721	-0.196710
H	7.111263	0.177545	-0.285842
H	4.424649	-0.694274	-3.338450

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C3	1.434055
N1	C7	1.367755
N1	H2	1.007847
C3	C5	1.520363
C3	H18	1.093409
C3	H4	1.089534
C5	O16	1.318049
C5	O6	1.218012
C7	C8	1.538741
C7	O9	1.209531
C8	C12	1.525066
C8	N10	1.458983
C8	H11	1.089556
N10	C21	1.359138
N10	H13	1.010886
C12	S19	1.804905
C12	H14	1.091049
C12	H15	1.088299
O16	H17	0.968181
S19	H20	1.337230
C21	C23	1.523851
C21	O22	1.219190
C23	C26	1.528515
C23	H25	1.094472
C23	H24	1.092221
C26	C29	1.525411
C26	H27	1.094752
C26	H28	1.089022
C29	C34	1.522925
C29	N31	1.499941
C29	H30	1.091003
N31	H33	1.037738
N31	H38	1.026060
N31	H32	1.019315
C34	O36	1.323050
C34	O35	1.205096
O36	H37	0.968513

Total SCF energy

	Value	Units
Total Energy	-1406.23499989	Eh
Nuclear Repulsion	1855.68317987	Eh
Electronic Energy	-3261.91817976	Eh
One Electron Energy	-5594.62535956	Eh
Two Electron Energy	2332.70717980	Eh
Potential Energy	-2806.88244219	Eh
Kinetic Energy	1400.64744230	Eh
Virial Ratio	2.00398927
Dispersion correction	-0.081592652	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.45209	-1.51274	2.93935
y	-4.44773	4.00828	-0.43945
z	-1.55837	-0.88158	-2.43995
μ [Debye]			9.77394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23499989	Eh
Final Single Point Energy	-1406.32145926
Nuclear Repulsion	1855.68317987	Eh
Zero point vibrational energy	0.31072978	Eh
Dispersion correction	-0.081592652	Eh


Total enthalpy	-1405.98669861	Eh
Final Gibbs free energy	-1406.0525687	Eh

Report data

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